2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate

C48H86O12 — CID 166582050

IUPAC2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate
SMILESCCCCCCCCC(OC(=O)CCC)C(CCCCCCCC(=O)OC)OC(=O)C(=O)OC(CCCCCCCC)C(CCCCCCCC(=O)OC)OC(=O)CCC
InChIInChI=1S/C48H86O12/c1-7-11-13-15-19-25-33-39(57-45(51)31-9-3)42(36-28-22-18-24-30-38-44(50)56-6)60-48(54)47(53)59-41(35-27-20-16-14-12-8-2)40(58-46(52)32-10-4)34-26-21-17-23-29-37-43(49)55-5/h39-42H,7-38H2,1-6H3
InChIKeyYVGCMFTWEPOCQV-UHFFFAOYSA-N
MW855.20 g/mol
LogP11.54
Rot. Bonds40

About 2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate

2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate (PubChem CID 166582050) has the molecular formula C48H86O12 and a molecular weight of 855.20 g/mol. Its IUPAC name is 2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate.

Molecular Properties

Compound Name2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate
PubChem CID166582050
Molecular FormulaC48H86O12
Molecular Weight855.20 g/mol
Exact Mass854.61
IUPAC Name2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate
SMILESCCCCCCCCC(OC(=O)CCC)C(CCCCCCCC(=O)OC)OC(=O)C(=O)OC(CCCCCCCC)C(CCCCCCCC(=O)OC)OC(=O)CCC
InChIInChI=1S/C48H86O12/c1-7-11-13-15-19-25-33-39(57-45(51)31-9-3)42(36-28-22-18-24-30-38-44(50)56-6)60-48(54)47(53)59-41(35-27-20-16-14-12-8-2)40(58-46(52)32-10-4)34-26-21-17-23-29-37-43(49)55-5/h39-42H,7-38H2,1-6H3
InChIKeyYVGCMFTWEPOCQV-UHFFFAOYSA-N
XLogP11.54
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.20
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 9,10,12-tri(butanoyloxy)octadecanoate
CID 86653826
6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate
CID 166582236
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110
6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid
CID 166582005
5-decanoyloxyoctan-4-yl decanoate
CID 140526612
9,10-di(undecanoyloxy)octadecyl undecanoate
CID 91163817
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883

Frequently Asked Questions

What is the IUPAC name of 2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate?
The IUPAC name of 2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate (CID 166582050) is 2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate.
What is the SMILES notation for 2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate?
The canonical SMILES for 2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate is CCCCCCCCC(OC(=O)CCC)C(CCCCCCCC(=O)OC)OC(=O)C(=O)OC(CCCCCCCC)C(CCCCCCCC(=O)OC)OC(=O)CCC.
What is the InChIKey of 2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate?
The InChIKey is YVGCMFTWEPOCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H86O12/c1-7-11-13-15-19-25-33-39(57-45(51)31-9-3)42(36-28-22-18-24-30-38-44(50)56-6)60-48(54)47(53)59-41(35-27-20-16-14-12-8-2)40(58-46(52)32-10-4)34-26-21-17-23-29-37-43(49)55-5/h39-42H,7-38H2,1-6H3.
What are the key properties of 2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate?
2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate has a molecular weight of 855.20 g/mol, XLogP of 11.54, 40 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate is sourced from PubChem (CID 166582050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).